ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate

C27H21ClN2O2S — CID 23803768

IUPACethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc2ccccc12
InChIInChI=1S/C27H21ClN2O2S/c1-2-32-27(31)25-22-8-4-6-10-24(22)33-26(25)29-15-19-17-30(23-9-5-3-7-21(19)23)16-18-11-13-20(28)14-12-18/h3-15,17H,2,16H2,1H3
InChIKeyJZVWZFLJSANLQK-UHFFFAOYSA-N
MW473.00 g/mol
LogP7.49
Rot. Bonds6

About ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate

ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate (PubChem CID 23803768) has the molecular formula C27H21ClN2O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
PubChem CID23803768
Molecular FormulaC27H21ClN2O2S
Molecular Weight473.00 g/mol
Exact Mass472.10
IUPAC Nameethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc2ccccc12
InChIInChI=1S/C27H21ClN2O2S/c1-2-32-27(31)25-22-8-4-6-10-24(22)33-26(25)29-15-19-17-30(23-9-5-3-7-21(19)23)16-18-11-13-20(28)14-12-18/h3-15,17H,2,16H2,1H3
InChIKeyJZVWZFLJSANLQK-UHFFFAOYSA-N
XLogP7.49
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382435
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 2-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-3-carboxylate
CID 23888766
4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-ethylpyrazole-3-carboxamide
CID 19585690
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774675
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
CID 23476830
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477
ethyl (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075493
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate (CID 23803768) is ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc2ccccc12.
What is the InChIKey of ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The InChIKey is JZVWZFLJSANLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2S/c1-2-32-27(31)25-22-8-4-6-10-24(22)33-26(25)29-15-19-17-30(23-9-5-3-7-21(19)23)16-18-11-13-20(28)14-12-18/h3-15,17H,2,16H2,1H3.
What are the key properties of ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate has a molecular weight of 473.00 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).